| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4550068
Max Phase: Preclinical
Molecular Formula: C9H17NO2S
Molecular Weight: 203.31
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=CCCCSC[C@H](N)C(=O)OC
Standard InChI: InChI=1S/C9H17NO2S/c1-3-4-5-6-13-7-8(10)9(11)12-2/h3,8H,1,4-7,10H2,2H3/t8-/m0/s1
Standard InChI Key: WNJADRPHFKSLHU-QMMMGPOBSA-N
Associated Targets(non-human)
Toll-like receptor 2 148 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 203.31 | Molecular Weight (Monoisotopic): 203.0980 | AlogP: 1.19 | #Rotatable Bonds: 7 |
| Polar Surface Area: 52.32 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.04 | CX LogP: 1.36 | CX LogD: 1.21 |
| Aromatic Rings: 0 | Heavy Atoms: 13 | QED Weighted: 0.38 | Np Likeness Score: 0.47 |
References
| 1. Bi J, Wang W, Du J, Chen K, Cheng K.. (2019) Structure-activity relationship study and biological evaluation of SAC-Garlic acid conjugates as novel anti-inflammatory agents., 179 [PMID:31255924] [10.1016/j.ejmech.2019.06.059] |
Source
Source(1):